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[ CAS No. 364622-82-2 ] {[proInfo.proName]}

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Chemical Structure| 364622-82-2
Chemical Structure| 364622-82-2
Structure of 364622-82-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 364622-82-2 ]

CAS No. :364622-82-2 MDL No. :MFCD09749887
Formula : C15H26N4O7S2 Boiling Point : -
Linear Structure Formula :- InChI Key :NTUBEBXBDGKBTJ-WGLOMNHJSA-N
M.W : 438.52 Pubchem ID :636377
Synonyms :
Doripenem hydrate;S 4661 monohydrate;S-4661

Calculated chemistry of [ 364622-82-2 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.73
Num. rotatable bonds : 7
Num. H-bond acceptors : 10.0
Num. H-bond donors : 6.0
Molar Refractivity : 109.18
TPSA : 204.97 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -11.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.88
Log Po/w (XLOGP3) : -3.9
Log Po/w (WLOGP) : -1.35
Log Po/w (MLOGP) : -0.89
Log Po/w (SILICOS-IT) : -2.44
Consensus Log Po/w : -1.54

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : 0.36
Solubility : 1010.0 mg/ml ; 2.29 mol/l
Class : Highly soluble
Log S (Ali) : 0.19
Solubility : 681.0 mg/ml ; 1.55 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.4
Solubility : 173.0 mg/ml ; 0.395 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 5.55

Safety of [ 364622-82-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 364622-82-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 364622-82-2 ]
  • Downstream synthetic route of [ 364622-82-2 ]

[ 364622-82-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 491878-07-0 ]
  • [ 364622-82-2 ]
YieldReaction ConditionsOperation in experiment
90% With potassium dihydrogenphosphate; water; zinc In tetrahydrofuran at 30 - 35℃; for 2 h; Said manufacturing the first deoxygenator doripenem-PNB 20 g of the dissolved 100 ml of tetrahydrofuran . Then mono potassiumphosphate (KH2PO4) 40 g added 200 ml water at 30°C and then 160 g of zinc powder was added after the addition it was stirred for 2 hours, between 30 ~ 35°C .After the reaction was complete, it filtered to remove the zinc dust. The filtrate was washed three times with methylene chloride to remove the 200 tetrahydrofuran and impurities present in the aqueous layer Was added and stirred for an adsorption resin SP-207 was adsorbed onto the doripenem. Used in the reaction by filtration and theresin washed with water 1 ℓ To remove the potassium phosphate salts and impurities. 200 ethyl acetate and water to the reactor the mixed solution was impregnated 100 After putting stirred, filtered and eluted Doripenem. The aqueous layer is that layer separation and leaching solution contains a doripenem isophthaloyl Added dropwise to precipitate crystal and stirred at 0 ~ 5 for1 hour. Room temperature, filtered and dried under reduced pressure to secret to give the doripenem monohydrate 10.26 g (90percent yield)
Reference: [1] Patent: KR101573049, 2015, B1, . Location in patent: Paragraph 0047; 0048; 0049; 0050
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